1-(2,3-dihydroxypropoxycarbonyloxy)ethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[[4-(N-hexoxycarbonylcarbamimidoyl)phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylate

C41H49N5O12 — CID 142339286

IUPAC1-(2,3-dihydroxypropoxycarbonyloxy)ethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[[4-(N-hexoxycarbonylcarbamimidoyl)phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylate
SMILES[H]/N=C(\NC(=O)OCCCCCC)c1ccc(NC(=O)c2cc(C=C)c(OC)cc2-c2ccc(C(=O)NCC3CC3)nc2C(=O)OC(C)OC(=O)OCC(O)CO)cc1
InChIInChI=1S/C41H49N5O12/c1-5-7-8-9-18-55-40(52)46-36(42)27-12-14-28(15-13-27)44-37(49)32-19-26(6-2)34(54-4)20-31(32)30-16-17-33(38(50)43-21-25-10-11-25)45-35(30)39(51)57-24(3)58-41(53)56-23-29(48)22-47/h6,12-17,19-20,24-25,29,47-48H,2,5,7-11,18,21-23H2,1,3-4H3,(H,43,50)(H,44,49)(H2,42,46,52)
InChIKeyUDSQHKWEKAUKFS-UHFFFAOYSA-N
MW803.87 g/mol
LogP5.43
Rot. Bonds20

About 1-(2,3-dihydroxypropoxycarbonyloxy)ethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[[4-(N-hexoxycarbonylcarbamimidoyl)phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylate

1-(2,3-dihydroxypropoxycarbonyloxy)ethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[[4-(N-hexoxycarbonylcarbamimidoyl)phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylate (PubChem CID 142339286) has the molecular formula C41H49N5O12 and a molecular weight of 803.87 g/mol. Its IUPAC name is 1-(2,3-dihydroxypropoxycarbonyloxy)ethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[[4-(N-hexoxycarbonylcarbamimidoyl)phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylate.

Molecular Properties

Compound Name1-(2,3-dihydroxypropoxycarbonyloxy)ethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[[4-(N-hexoxycarbonylcarbamimidoyl)phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylate
PubChem CID142339286
Molecular FormulaC41H49N5O12
Molecular Weight803.87 g/mol
Exact Mass803.34
IUPAC Name1-(2,3-dihydroxypropoxycarbonyloxy)ethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[[4-(N-hexoxycarbonylcarbamimidoyl)phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylate
SMILES[H]/N=C(\NC(=O)OCCCCCC)c1ccc(NC(=O)c2cc(C=C)c(OC)cc2-c2ccc(C(=O)NCC3CC3)nc2C(=O)OC(C)OC(=O)OCC(O)CO)cc1
InChIInChI=1S/C41H49N5O12/c1-5-7-8-9-18-55-40(52)46-36(42)27-12-14-28(15-13-27)44-37(49)32-19-26(6-2)34(54-4)20-31(32)30-16-17-33(38(50)43-21-25-10-11-25)45-35(30)39(51)57-24(3)58-41(53)56-23-29(48)22-47/h6,12-17,19-20,24-25,29,47-48H,2,5,7-11,18,21-23H2,1,3-4H3,(H,43,50)(H,44,49)(H2,42,46,52)
InChIKeyUDSQHKWEKAUKFS-UHFFFAOYSA-N
XLogP5.43
TPSA244.79 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds20
Heavy Atoms58
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500803.87
LogP ≤ 55.43
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-carboxyoxyethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[[4-(N-hexoxycarbonylcarbamimidoyl)phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylate
CID 142339559
3-[[4-[[2-[6-(cyclopropylmethylcarbamoyl)-2-(1-propan-2-yloxycarbonyloxyethoxycarbonyl)-3-pyridinyl]-5-ethenyl-4-methoxybenzoyl]amino]benzenecarboximidoyl]carbamoyloxy]propanoic acid
CID 142339268
(2S)-5-[[4-[[2-[6-(cyclopropylmethylcarbamoyl)-2-[1-(2-methylpropanoyloxy)ethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-methoxybenzoyl]amino]benzenecarboximidoyl]carbamoyloxy]-2-hydroxypentanoic acid
CID 142339368
1-(2-methylpropanoyloxy)ethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-5-methoxy-2-[[4-[N-(2-morpholin-4-ylethoxycarbonyl)carbamimidoyl]phenyl]carbamoyl]phenyl]pyridine-2-carboxylate
CID 142339539
3-[2-[[4-[N-(5-aminopentoxycarbonyl)carbamimidoyl]phenyl]carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylic acid;hydrochloride
CID 142339529
1-[(2S)-2-amino-3-methylpentanoyl]oxyethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-5-methoxy-2-[[4-[N-[1-(2-methylpropanoyloxy)ethoxycarbonyl]carbamimidoyl]phenyl]carbamoyl]phenyl]pyridine-2-carboxylate
CID 142339321
1-[(2S)-2-amino-3-methylbutanoyl]oxyethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-5-methoxy-2-[[4-[N-[1-(2-methylpropanoyloxy)ethoxycarbonyl]carbamimidoyl]phenyl]carbamoyl]phenyl]pyridine-2-carboxylate
CID 142339519
1-[(2S)-2-amino-3-methylbutanoyl]oxyethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[[4-(N-hexoxycarbonylcarbamimidoyl)phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylate;2-[6-(cyclopropylmethylcarbamoyl)-2-[1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxyethoxycarbonyl]-3-pyridinyl]-5-ethenyl-4-methoxybenzoic acid;hexyl N-(4-aminobenzenecarboximidoyl)carbamate;1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxyethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[[4-(N-hexoxycarbonylcarbamimidoyl)phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylate
CID 158842375
6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[[4-(N-ethoxycarbonylcarbamimidoyl)phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylic acid
CID 142339437
1-(2-methylpropanoyloxy)ethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-5-methoxy-2-[[4-[N-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]carbamimidoyl]phenyl]carbamoyl]phenyl]pyridine-2-carboxylate
CID 142339630
1-(2-methylpropanoyloxy)ethyl 6-(cyclopropylmethylcarbamoyl)-3-[2-[[4-[N-[[(2R,3S,4S)-3,4-dihydroxyoxolan-2-yl]methoxycarbonyl]carbamimidoyl]phenyl]carbamoyl]-4-ethenyl-5-methoxyphenyl]pyridine-2-carboxylate
CID 142339626
1-[(2S,3S)-2-amino-3-methylpentanoyl]oxyethyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate
CID 134479890

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydroxypropoxycarbonyloxy)ethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[[4-(N-hexoxycarbonylcarbamimidoyl)phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylate?
The IUPAC name of 1-(2,3-dihydroxypropoxycarbonyloxy)ethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[[4-(N-hexoxycarbonylcarbamimidoyl)phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylate (CID 142339286) is 1-(2,3-dihydroxypropoxycarbonyloxy)ethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[[4-(N-hexoxycarbonylcarbamimidoyl)phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylate.
What is the SMILES notation for 1-(2,3-dihydroxypropoxycarbonyloxy)ethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[[4-(N-hexoxycarbonylcarbamimidoyl)phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylate?
The canonical SMILES for 1-(2,3-dihydroxypropoxycarbonyloxy)ethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[[4-(N-hexoxycarbonylcarbamimidoyl)phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylate is [H]/N=C(\NC(=O)OCCCCCC)c1ccc(NC(=O)c2cc(C=C)c(OC)cc2-c2ccc(C(=O)NCC3CC3)nc2C(=O)OC(C)OC(=O)OCC(O)CO)cc1.
What is the InChIKey of 1-(2,3-dihydroxypropoxycarbonyloxy)ethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[[4-(N-hexoxycarbonylcarbamimidoyl)phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylate?
The InChIKey is UDSQHKWEKAUKFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H49N5O12/c1-5-7-8-9-18-55-40(52)46-36(42)27-12-14-28(15-13-27)44-37(49)32-19-26(6-2)34(54-4)20-31(32)30-16-17-33(38(50)43-21-25-10-11-25)45-35(30)39(51)57-24(3)58-41(53)56-23-29(48)22-47/h6,12-17,19-20,24-25,29,47-48H,2,5,7-11,18,21-23H2,1,3-4H3,(H,43,50)(H,44,49)(H2,42,46,52).
What are the key properties of 1-(2,3-dihydroxypropoxycarbonyloxy)ethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[[4-(N-hexoxycarbonylcarbamimidoyl)phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylate?
1-(2,3-dihydroxypropoxycarbonyloxy)ethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[[4-(N-hexoxycarbonylcarbamimidoyl)phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylate has a molecular weight of 803.87 g/mol, XLogP of 5.43, 20 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydroxypropoxycarbonyloxy)ethyl 6-(cyclopropylmethylcarbamoyl)-3-[4-ethenyl-2-[[4-(N-hexoxycarbonylcarbamimidoyl)phenyl]carbamoyl]-5-methoxyphenyl]pyridine-2-carboxylate is sourced from PubChem (CID 142339286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).